2-(1,2-benzoxazol-3-yl)-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 575844
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Cc1noc2c1cccc2)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Cc1noc2c1cccc2)C)C
• InChI: InChI=1S/C18H22N4O2/c1-5-22-13(4)18(12(3)20-22)11(2)19-17(23)10-15-14-8-6-7-9-16(14)24-21-15/h6-9,11H,5,10H2,1-4H3,(H,19,23)
• InChIKey: ZYJAWHGSSMMFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.052724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0517797
• LogD (pH = 7.4): 2.053625
• Log P: 2.0536487
• 摩尔折射率: 103.9068 cm^3
• 极化性: 35.92834 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.88
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5